ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate

C18H23ClFNO4S — CID 42453832

IUPACethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H23ClFNO4S/c1-2-25-17(22)18(12-13-3-4-13)7-9-21(10-8-18)26(23,24)14-5-6-16(20)15(19)11-14/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKeyVLKHDCVOZOBVNT-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.61
Rot. Bonds6

About ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate

ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate (PubChem CID 42453832) has the molecular formula C18H23ClFNO4S and a molecular weight of 403.90 g/mol. Its IUPAC name is ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate
PubChem CID42453832
Molecular FormulaC18H23ClFNO4S
Molecular Weight403.90 g/mol
Exact Mass403.10
IUPAC Nameethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H23ClFNO4S/c1-2-25-17(22)18(12-13-3-4-13)7-9-21(10-8-18)26(23,24)14-5-6-16(20)15(19)11-14/h5-6,11,13H,2-4,7-10,12H2,1H3
InChIKeyVLKHDCVOZOBVNT-UHFFFAOYSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate (CID 42453832) is ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate is CCOC(=O)C1(CC2CC2)CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate?
The InChIKey is VLKHDCVOZOBVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO4S/c1-2-25-17(22)18(12-13-3-4-13)7-9-21(10-8-18)26(23,24)14-5-6-16(20)15(19)11-14/h5-6,11,13H,2-4,7-10,12H2,1H3.
What are the key properties of ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate?
ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate has a molecular weight of 403.90 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(cyclopropylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 42453832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).